ENAMINE-ZINC04514776

MMsINC code: MMs01544736

• Type: Neutral
• Formula: C₁₈H₂₂ClN₃O₃
• SMILES: Clc1cc(ccc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
• InChI: InChI=1/C18H22ClN3O3/c1-12-5-2-3-8-18(12)16(24)22(17(25)21-18)11-15(23)20-10-13-6-4-7-14(19)9-13/h4,6-7,9,12H,2-3,5,8,10-11H2,1H3,(H,20,23)(H,21,25)/t12-,18-/m0/s1

Potential Energy
Epot(MMFF94)=35.3301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.845 g/mol
• logS: -4.38216
• SlogP: 2.7233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0783829
• Sterimol/B1: 2.41249
• Sterimol/B2: 4.18685
• Sterimol/B3: 4.91649
• Sterimol/B4: 5.81158
• Sterimol/L: 17.5876

Surface and Volume Properties

• Accessible surface: 601.75
• Positive charged surface: 365.782
• Negative charged surface: 235.968
• Volume: 333.5
• Hydrophobic surface: 464.555
• Hydrophilic surface: 137.195

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1